Gaussian 09 GINC-KIMIK2021 CBGUSER 000108661 EM64L-G09RevD.01 2-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 199.57279999999992 0 1 AuxInfo=1/0/N:13,11,5,6,7,8,12,14,10,9,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:27ClONNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s3;s1s9;s9;s10;s11;s4s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22527.inp" -scrdir="/scratch/" chk=000108661.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108661 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 10 7 8 5 6 9 14 26 27 7 15 16 8 17 18 19 20 21 22 10 11 12 13 23 14 24 14 25 1.7275 1.4276 1.4271 1.4694 1.467 1.3986 1.4103 1.0114 1.0113 1.5244 1.0962 1.097 1.5247 1.0967 1.0963 1.0945 1.0968 1.0968 1.0945 1.4115 1.4103 1.3948 1.3947 1.0879 1.3949 1.0881 1.395 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 5 5 6 14 14 26 3 3 3 7 7 15 3 3 3 8 8 17 2 2 2 5 5 19 2 2 2 6 6 21 3 3 10 1 1 9 9 9 13 10 10 14 11 11 14 4 4 12 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 6 9 9 26 27 27 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 10 11 11 9 12 12 13 23 23 14 24 24 14 25 25 12 13 13 110.5952 115.1911 118.1638 119.9175 120.0337 120.0471 119.9191 109.742 111.2131 108.6884 109.2781 109.8498 108.0425 109.7469 109.0624 110.8147 109.6102 109.307 108.2742 110.4659 107.9229 109.407 109.9488 111.3586 107.6336 110.5077 109.3979 107.9334 111.3334 109.9423 107.6217 122.4077 119.7957 117.7965 120.3855 118.5345 121.08 121.1183 120.1926 118.6882 120.0104 120.211 119.7786 120.0029 119.3109 120.6861 120.0285 119.9796 119.9919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 26 26 27 27 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 11 11 3 3 10 10 1 1 9 9 9 9 23 23 10 10 24 24 11 11 25 25 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 19 20 6 21 22 7 15 16 7 15 16 8 17 18 8 17 18 10 11 10 11 12 13 12 13 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 1 12 1 12 13 23 13 23 14 24 14 24 14 25 14 25 4 13 4 13 4 12 4 12 -62.7262 177.0455 60.2055 62.7314 -60.1901 -177.0169 -49.3567 -170.3917 70.7911 159.3578 38.3228 -80.4943 49.3377 -70.7496 170.1537 -159.9162 79.9964 -39.1002 -90.0042 89.9978 120.1011 -59.8968 -179.9532 0.0711 -0.0672 179.9572 54.4319 173.4374 -67.3553 176.6263 -64.3681 54.8392 -65.0069 53.9987 173.206 -54.4581 67.3291 -173.4986 65.2952 -172.9175 -53.7453 -176.1808 -54.3935 64.7787 0.0006 -179.9991 179.9985 -0.0011 179.9904 -0.3499 -0.0076 179.6521 -179.9884 -0.0003 0.0112 179.9993 0.0062 179.9204 -179.6585 0.2557 -179.9884 -0.0127 0.0235 179.9992 179.9798 0.0041 0.0668 -179.9089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 155 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32717 LenC2= 6035 LenP2D= 20218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.85D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00590 0.00932 0.00975 0.01193 0.01553 0.01556 0.01790 0.01882 0.01961 0.02002 0.02065 0.02136 0.02157 0.02160 0.02174 0.02890 0.03389 0.04442 0.05042 0.05208 0.05517 0.05718 0.06353 0.06384 0.08677 0.08887 0.08969 0.09228 0.10907 0.11519 0.11670 0.13202 0.15525 0.15862 0.15968 0.15998 0.16000 0.16007 0.16763 0.19180 0.21188 0.22302 0.22896 0.23619 0.24862 0.25021 0.27252 0.28540 0.29088 0.32153 0.33756 0.34032 0.34041 0.34099 0.34137 0.34293 0.34295 0.34563 0.34826 0.35052 0.35102 0.35303 0.35619 0.37449 0.39961 0.41447 0.42915 0.43695 0.45023 0.45426 0.45736 0.45748 0.46364 0.46898 0.50579 RFO step: Lambda=-1.87769794D-08. 1 2 0.00080111 0.00000032 0.00000018 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.46729 2.78671 2.78057 2.81539 2.79519 2.69839 2.64166 1.91827 1.91834 2.90306 2.08250 2.10850 2.91001 2.11210 2.08879 2.08338 2.09901 2.10011 2.08430 2.68956 2.69404 2.65139 2.65886 2.06898 2.69080 2.06909 2.68838 2.07232 1.91098 1.94123 2.05007 2.05264 2.10679 2.11167 2.06472 1.91348 1.91333 1.92347 1.91179 1.90973 1.89187 1.90841 1.95518 1.90682 1.89461 1.90809 1.89022 1.94042 1.83974 1.91535 1.93988 1.90971 1.91780 1.94402 1.91541 1.84229 1.90908 1.93615 1.91601 2.13668 2.13656 2.00938 2.09522 2.03120 2.15631 2.14214 2.07051 2.07050 2.09427 2.08545 2.10306 2.10460 2.08774 2.09073 2.10542 2.11874 2.05899 -1.01637 -3.12014 1.09876 1.02159 -1.09514 3.12442 -0.99541 -3.09465 1.10763 2.85046 0.75122 -1.32969 0.99535 -1.10571 3.08298 -2.85165 1.33046 -0.76403 -1.17283 2.00678 2.71804 -0.38553 -3.13489 -0.00277 0.00420 3.13631 1.00258 3.04618 -1.11586 3.10275 -1.13683 0.98432 -1.10879 0.93482 3.05596 -1.01266 1.10775 -3.05936 1.12504 -3.03773 -0.92165 -3.09950 -0.97909 1.13698 -0.02967 -3.13796 3.07647 -0.03182 3.10963 -0.04191 0.00348 3.13512 -3.07682 0.03446 0.03260 -3.13930 0.02371 -3.13359 -3.10794 0.01795 3.12873 -0.00370 0.01775 -3.11468 3.12754 -0.02329 0.00168 3.13404 0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00005 -0.00005 -0.00003 -0.00007 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00000 0.00006 -0.00003 0.00015 0.00010 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00002 0.00005 -0.00004 -0.00002 0.00000 -0.00003 0.00006 0.00003 -0.00007 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00004 0.00004 0.00007 0.00002 0.00000 -0.00006 -0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00007 0.00007 0.00001 -0.00020 -0.00017 -0.00020 -0.00019 -0.00026 -0.00026 -0.00050 -0.00057 -0.00057 0.00002 0.00000 -0.00003 0.00036 0.00034 0.00031 0.00102 0.00110 0.00074 0.00082 0.00010 0.00011 -0.00004 -0.00004 0.00012 0.00011 0.00015 0.00020 0.00019 0.00023 0.00018 0.00017 0.00021 0.00016 0.00018 0.00014 0.00015 0.00017 0.00013 0.00013 0.00016 0.00011 0.00001 0.00009 -0.00007 0.00001 -0.00007 -0.00012 0.00001 -0.00004 0.00006 0.00005 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00014 0.00005 0.00001 -0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00011 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00003 -0.00004 -0.00007 -0.00002 0.00005 0.00004 0.00003 0.00000 0.00000 -0.00005 0.00004 -0.00001 0.00001 0.00008 -0.00008 0.00000 0.00003 -0.00006 0.00003 -0.00003 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00006 -0.00005 -0.00004 0.00007 0.00002 0.00003 -0.00002 -0.00004 -0.00004 -0.00029 -0.00030 -0.00031 0.00000 -0.00002 -0.00003 0.00028 0.00026 0.00026 0.00022 0.00021 -0.00004 -0.00006 0.00008 0.00010 -0.00003 -0.00001 0.00003 -0.00005 0.00005 0.00004 -0.00004 0.00006 0.00006 -0.00002 0.00008 -0.00004 -0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00004 0.00007 0.00002 -0.00010 0.00004 -0.00009 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00012 0.00010 0.00012 -0.00002 0.00010 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00011 -0.00009 0.00002 0.00004 0.00016 0.00005 -0.00004 -0.00008 -0.00005 -0.00011 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00027 0.00016 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00004 0.00006 -0.00005 0.00000 -0.00002 -0.00005 0.00003 0.00007 -0.00007 0.00004 -0.00007 -0.00007 0.00000 0.00006 0.00000 0.00007 0.00007 0.00002 -0.00005 -0.00002 -0.00004 0.00003 0.00009 -0.00006 -0.00003 0.00002 -0.00006 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00003 -0.00012 -0.00015 -0.00017 -0.00021 -0.00030 -0.00030 -0.00078 -0.00087 -0.00088 0.00002 -0.00002 -0.00005 0.00064 0.00060 0.00057 0.00124 0.00131 0.00069 0.00076 0.00018 0.00021 -0.00008 -0.00005 0.00016 0.00006 0.00020 0.00024 0.00015 0.00029 0.00025 0.00015 0.00029 0.00013 0.00018 0.00017 0.00009 0.00015 0.00014 0.00014 0.00019 0.00018 0.00003 -0.00001 -0.00003 -0.00008 -0.00008 -0.00011 -0.00002 -0.00005 0.00005 0.00002 0.00010 0.00007 0.00009 -0.00002 0.00012 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00009 -0.00007 0.00001 0.00004 3.46745 2.78676 2.78053 2.81531 2.79514 2.69828 2.64167 1.91827 1.91834 2.90306 2.08248 2.10850 2.91007 2.11209 2.08878 2.08337 2.09900 2.10011 2.08430 2.68956 2.69405 2.65139 2.65886 2.06898 2.69079 2.06908 2.68839 2.07232 1.91099 1.94121 2.05033 2.05280 2.10681 2.11168 2.06469 1.91346 1.91339 1.92343 1.91185 1.90968 1.89186 1.90839 1.95513 1.90685 1.89468 1.90802 1.89026 1.94035 1.83967 1.91536 1.93994 1.90972 1.91787 1.94409 1.91542 1.84224 1.90906 1.93611 1.91604 2.13676 2.13650 2.00935 2.09524 2.03114 2.15635 2.14213 2.07049 2.07051 2.09426 2.08545 2.10307 2.10463 2.08774 2.09071 2.10544 2.11874 2.05897 -1.01635 -3.12012 1.09874 1.02147 -1.09529 3.12425 -0.99562 -3.09495 1.10733 2.84967 0.75034 -1.33056 0.99538 -1.10573 3.08293 -2.85101 1.33107 -0.76346 -1.17159 2.00808 2.71874 -0.38477 -3.13470 -0.00256 0.00412 3.13626 1.00273 3.04625 -1.11566 3.10300 -1.13667 0.98461 -1.10855 0.93497 3.05625 -1.01254 1.10793 -3.05919 1.12514 -3.03758 -0.92151 -3.09936 -0.97890 1.13717 -0.02964 -3.13798 3.07644 -0.03190 3.10955 -0.04202 0.00346 3.13508 -3.07677 0.03449 0.03270 -3.13923 0.02380 -3.13361 -3.10782 0.01796 3.12873 -0.00372 0.01778 -3.11467 3.12745 -0.02336 0.00169 3.13408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.003444 0.000801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.779729e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 10 7 8 5 6 9 14 26 27 7 15 16 8 17 18 19 20 21 22 10 11 12 13 23 14 24 14 25 1.8348 1.4747 1.4714 1.4898 1.4792 1.4279 1.3979 1.0151 1.0151 1.5362 1.102 1.1158 1.5399 1.1177 1.1053 1.1025 1.1107 1.1113 1.103 1.4233 1.4256 1.4031 1.407 1.0949 1.4239 1.0949 1.4226 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 5 5 6 14 14 26 3 3 3 7 7 15 3 3 3 8 8 17 2 2 2 5 5 19 2 2 2 6 6 21 3 3 10 1 1 9 9 9 13 10 10 14 11 11 14 4 4 12 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 6 9 9 26 27 27 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 10 11 11 9 12 12 13 23 23 14 24 24 14 25 25 12 13 13 109.491 111.2242 117.4603 117.6074 120.7103 120.99 118.2996 109.6341 109.626 110.2068 109.5376 109.4197 108.396 109.344 112.0233 109.2526 108.5531 109.3256 108.3018 111.1777 105.4092 109.7417 111.147 109.4186 109.8816 111.3841 109.7446 105.5555 109.3823 110.9332 109.7794 122.4226 122.4159 115.129 120.0473 116.3795 123.5477 122.7357 118.6312 118.6306 119.993 119.4875 120.4965 120.5848 119.6189 119.7902 120.6316 121.395 117.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 26 26 27 27 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 11 11 3 3 10 10 1 1 9 9 9 9 23 23 10 10 24 24 11 11 25 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 19 20 6 21 22 7 15 16 7 15 16 8 17 18 8 17 18 10 11 10 11 12 13 12 13 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 1 12 1 12 13 23 13 23 14 24 14 24 14 25 14 25 4 13 4 13 4 12 4 -58.2334 -178.7708 62.9545 58.5328 -62.7469 179.016 -57.0331 -177.3105 63.4625 163.3191 43.0417 -76.1854 57.0296 -63.3526 176.6417 -163.3878 76.23 -43.7757 -67.1984 114.9798 155.7324 -22.0894 -179.6157 -0.159 0.2405 179.6973 57.4433 174.5335 -63.9338 177.7745 -65.1353 56.3974 -63.5292 53.561 175.0937 -58.0214 63.4694 -175.2884 64.4603 -174.0489 -52.8068 -177.5885 -56.0977 65.1444 -1.7002 -179.7921 176.2689 -1.8231 178.1687 -2.4014 0.1995 179.6294 -176.2889 1.9747 1.8676 -179.8689 1.3582 -179.5416 -178.0717 1.0285 179.263 -0.212 1.0172 -178.4578 179.1949 -1.3343 0.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.57279999999992 AuxInfo=1/0/N:13,11,5,6,7,8,12,14,10,9,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:27ClONNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s3;s1s9;s9;s10;s11;s4s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.121297 0.000000 3.050556 2.810566 0.000000 5.114875 8.427848 5.629730 0.000000 3.655016 2.425571 1.469368 6.454505 0.000000 4.115226 2.426081 1.466990 6.477525 2.479128 0.000000 4.281597 1.427556 2.448661 7.852258 1.524372 2.853922 0.000000 4.660340 1.427116 2.447058 7.870378 2.853055 1.524675 2.346883 0.000000 2.728193 4.204581 1.398613 4.231396 2.460717 2.480889 3.725977 3.738599 0.000000 1.727473 5.159786 2.462592 3.705307 3.348562 3.590239 4.471429 4.645681 1.411469 0.000000 4.019468 4.992581 2.430095 3.704842 3.313050 3.093305 4.694875 4.550694 1.410306 2.416148 0.000000 2.689184 6.502742 3.734058 2.429688 4.585405 4.771575 5.815364 5.955650 2.443455 1.394829 2.789702 0.000000 4.516979 6.370832 3.712685 2.429188 4.559555 4.409773 5.988848 5.881771 2.442809 2.789856 1.394723 2.416022 0.000000 3.992662 7.019250 4.219511 1.410255 5.080952 5.103665 6.461951 6.479028 2.821142 2.416094 2.416010 1.394891 1.395005 0.000000 3.294028 3.363405 2.127488 6.188881 1.096160 3.418120 2.151423 3.814461 2.639874 3.135368 3.565508 4.270311 4.595459 4.886829 0.000000 4.607353 2.725484 2.096558 6.622822 1.097041 2.813150 2.159372 3.318513 2.886610 3.994387 3.281063 5.073728 4.533601 5.295667 1.774815 0.000000 5.016391 2.724856 2.098995 6.652428 2.817625 1.096723 3.321062 2.156350 2.910615 4.221857 3.043676 5.262613 4.374331 5.324668 3.825206 2.711950 0.000000 4.109380 3.363791 2.120567 6.226395 3.415102 1.096265 3.812626 2.152137 2.667399 3.556165 3.209687 4.599598 4.337193 4.923377 4.223890 3.819196 1.777244 0.000000 5.096233 2.048817 3.395648 8.568721 2.158766 3.845863 1.094550 3.283991 4.579379 5.308371 5.444621 6.598889 6.708976 7.208579 2.512854 2.455519 4.135908 4.854970 0.000000 3.783207 2.069133 2.779459 7.985730 2.178172 3.255727 1.096770 2.596884 3.956822 4.388740 5.141585 5.761804 6.353939 6.614820 2.474106 3.078047 3.984482 4.009165 1.768688 0.000000 4.209153 2.068632 2.777735 8.003436 3.254693 2.178118 2.596498 1.096762 3.968511 4.566903 5.009267 5.903940 6.252302 6.631374 4.012332 3.982398 3.075370 2.471786 3.573480 2.360539 0.000000 5.644795 2.048543 3.393728 8.597643 3.845145 2.158922 3.284135 1.094512 4.597312 5.562657 5.227399 6.813127 6.542172 7.235250 4.856383 4.133321 2.450259 2.516232 4.085023 3.573774 1.768516 0.000000 4.897609 4.754689 2.666481 4.568667 3.378065 2.964473 4.677527 4.403929 2.171594 3.410731 1.087937 3.877425 2.141417 3.392940 3.859897 3.041198 2.532757 3.229686 5.353779 5.315959 5.075245 4.933699 0.000000 2.827103 7.301693 4.617104 2.655458 5.402781 5.670797 6.532109 6.743981 3.428252 2.157959 3.877767 1.088071 3.400638 2.153413 4.963175 5.985354 6.254688 5.443243 7.295724 6.332252 6.551615 7.623750 4.965450 0.000000 5.603924 7.078824 4.576132 2.669856 5.352617 5.111573 6.793692 6.615662 3.420148 3.876748 2.147327 3.405640 1.086948 2.162206 5.446427 5.144011 4.874295 5.035594 7.460246 7.260518 7.093025 7.176574 2.449107 4.304079 0.000000 6.028173 8.941788 6.193194 1.011406 6.999859 6.942407 8.442629 8.397774 4.817512 4.518079 4.022102 3.343010 2.634642 2.107024 6.801528 7.028177 6.970819 6.697984 9.131945 8.677009 8.632909 9.059761 4.709656 3.662884 2.443357 0.000000 5.176727 9.011060 6.203144 1.011338 7.012732 7.114346 8.354962 8.436133 4.818323 4.023224 4.517977 2.635714 3.342705 2.107107 6.646774 7.291444 7.403097 6.824312 9.074309 8.372733 8.453990 9.204073 5.455168 2.427808 3.677040 1.751033 0.000000 1.2039743 0.3658659 0.3105874 -9.95007 -9.92915 -9.92765 -9.92639 -9.91442 -9.91300 -9.90184 -9.90148 -9.89714 -9.17869 -7.00402 -6.99085 -6.98982 -0.94965 -0.85484 -0.84004 -0.80495 -0.75043 -0.70097 -0.67854 -0.66468 -0.60946 -0.59016 -0.56193 -0.54361 -0.50495 -0.48303 -0.47504 -0.46113 -0.42609 -0.41848 -0.41179 -0.40636 -0.40245 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22.50140 22.55024 22.55525 22.59312 22.63181 22.65869 22.67438 22.71629 22.80373 31.49132 31.60760 41.54095 217.80835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74381 1.22405 0.97433 1.00978 1.08813 0.91516 1.80004 1.78721 1.80167 0.22713 0.22811 0.22766 0.89359 0.73107 0.90692 0.87511 0.61646 0.95301 1.13229 0.85947 0.94208 0.88133 1.21431 1.23133 1.00429 0.41014 0.38530 0.16758 1.15901 0.83125 0.79554 0.73887 0.92419 1.23032 0.96509 0.07036 0.38365 0.12581 1.15902 0.83143 0.80890 0.75820 0.94085 0.98595 1.22903 0.19967 0.22545 0.57378 1.17429 0.81417 0.73550 0.60365 0.88171 0.94690 0.82501 0.08424 0.19684 0.11385 1.17429 0.81419 0.73621 0.59673 0.87979 0.89352 0.88189 0.07963 0.15234 0.15545 1.17433 0.81415 0.74667 0.58604 0.87418 0.86281 0.88427 0.10482 0.13263 0.14227 1.17433 0.81414 0.74575 0.59199 0.87689 0.96769 0.77641 0.10670 0.18680 0.08388 1.17427 0.81402 0.75451 0.28730 0.84681 0.91378 0.85075 -0.14272 -0.27942 0.18957 1.17440 0.81375 0.74611 0.70762 0.93411 0.82120 0.83165 0.09877 -0.01772 0.25347 1.17437 0.81401 0.75495 0.51786 0.93002 0.93289 0.76140 0.06630 0.13496 0.24283 1.17423 0.81408 0.74166 0.51504 0.90957 0.92328 0.83698 0.16436 0.12136 0.25287 1.17426 0.81411 0.74343 0.53304 0.92552 0.91580 0.82022 0.16122 0.11240 0.26432 1.17441 0.81408 0.77067 0.28994 0.82981 0.95537 0.79224 -0.07878 -0.29191 0.16439 0.51628 0.25861 0.51929 0.27436 0.52057 0.28258 0.51612 0.26221 0.52017 0.26524 0.51848 0.28248 0.51872 0.28471 0.52013 0.26391 0.51849 0.24184 0.51525 0.23994 0.51921 0.25625 0.49737 0.19743 0.49766 0.19819 4.0578 -1.1211 0.0830 4.2107 -79.1791 -86.6950 -88.9400 -3.7518 1.6333 1.2636 5.7589 -1.7570 -4.0019 -3.7518 1.6333 1.2636 179.6421 -60.0581 6.5692 14.8587 -3.8899 -3.2793 -24.4475 -14.7284 4.8286 -10.7383 -3039.0316 -894.4709 -343.3729 -90.2607 33.2109 -32.4329 8.5731 -4.6878 25.0368 -633.0521 -616.9559 -215.6069 8.2543 8.4591 1.4785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.57279999999992 AuxInfo=1/0/N:13,11,5,6,7,8,12,14,10,9,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:27ClONNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s3;s1s9;s9;s10;s11;s4s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.286878 0.000000 3.131334 2.895840 0.000000 5.204385 8.596233 5.727707 0.000000 3.329868 2.484244 1.489841 6.560559 0.000000 4.532421 2.487717 1.479151 6.544191 2.450118 0.000000 4.138958 1.474665 2.473405 7.980800 1.536232 2.877983 0.000000 5.136480 1.471416 2.463367 7.968028 2.870071 1.539911 2.405759 0.000000 2.829718 4.308305 1.427927 4.299934 2.494117 2.486850 3.782964 3.776684 0.000000 1.834810 5.290923 2.498779 3.728030 3.200477 3.782406 4.452215 4.878096 1.423252 0.000000 4.119043 5.126845 2.500775 3.741611 3.581804 2.919533 4.887246 4.433577 1.425622 2.404438 0.000000 2.760929 6.647728 3.798118 2.451538 4.509371 4.946996 5.831968 6.169685 2.490245 1.403057 2.806923 0.000000 4.624663 6.518263 3.797322 2.459672 4.798689 4.308184 6.179937 5.814706 2.486258 2.792857 1.407010 2.439597 0.000000 4.105361 7.200536 4.329829 1.397904 5.198520 5.181057 6.602612 6.589181 2.902045 2.448163 2.457742 1.423912 1.422632 0.000000 2.628214 3.430008 2.130017 6.293583 1.102014 3.402365 2.169510 3.855156 2.665145 2.856176 3.896005 4.097794 4.899246 5.000593 0.000000 4.211770 2.767947 2.147773 6.713920 1.115768 2.742085 2.178246 3.301296 2.913396 3.777484 3.643547 4.928057 4.837489 5.397404 1.798736 0.000000 5.279954 2.768208 2.162624 6.721295 2.766495 1.117676 3.318267 2.171588 2.933260 4.329750 2.985296 5.375681 4.350117 5.404673 3.777218 2.587378 0.000000 4.816843 3.432974 2.118461 6.268818 3.404366 1.105342 3.862461 2.172486 2.657053 3.896178 2.791272 4.894534 4.043442 4.973863 4.230343 3.755711 1.801910 0.000000 4.773711 2.062540 3.438890 8.711843 2.190315 3.859266 1.102476 3.332057 4.648693 5.222853 5.728345 6.559182 6.982890 7.362769 2.557218 2.488369 4.103971 4.895105 0.000000 3.740351 2.124844 2.750277 8.093847 2.174487 3.289496 1.110750 2.679110 3.985580 4.415290 5.237447 5.810196 6.466617 6.733290 2.478535 3.095762 4.003647 4.076910 1.811663 0.000000 4.842484 2.122492 2.737415 8.077365 3.277640 2.177675 2.676811 1.111329 3.975801 4.851331 4.802110 6.153971 6.105823 6.716183 4.067221 3.985395 3.091717 2.478026 3.663782 2.467857 0.000000 6.212369 2.062048 3.427871 8.692362 3.854872 2.191236 3.334600 1.102966 4.640955 5.837092 5.059944 7.067696 6.425693 7.342801 4.889960 4.091402 2.471147 2.556339 4.113087 3.666197 1.811402 0.000000 4.999294 4.873113 2.727053 4.614120 3.775930 2.587413 4.935734 4.115642 2.174151 3.403895 1.094856 3.901514 2.157465 3.439111 4.346505 3.645160 2.337042 2.427276 5.766022 5.425577 4.668407 4.536767 0.000000 2.842756 7.427310 4.661673 2.704355 5.230811 5.898857 6.478034 7.017922 3.467183 2.163276 3.901467 1.094913 3.441554 2.192888 4.639984 5.720796 6.390856 5.863011 7.141051 6.338929 6.899788 7.965185 4.996182 0.000000 5.720873 7.228978 4.669208 2.706479 5.676970 4.934461 7.038260 6.466405 3.468608 3.889339 2.169655 3.438857 1.096622 2.185554 5.868899 5.583054 4.807257 4.573855 7.831492 7.396910 6.837218 6.939366 2.473676 4.359101 0.000000 6.131342 9.126853 6.310546 1.015106 7.194485 6.960547 8.629816 8.440203 4.899461 4.549282 4.076925 3.373522 2.679282 2.105696 7.029690 7.245182 7.024335 6.616457 9.371882 8.814980 8.621109 9.072726 4.775504 3.716097 2.495683 0.000000 5.265731 9.188427 6.306925 1.015142 7.055061 7.253636 8.450183 8.613892 4.897799 4.063224 4.562452 2.669803 3.380838 2.108548 6.648921 7.284236 7.510509 7.011683 9.145532 8.477378 8.641160 9.403156 5.507068 2.492045 3.718184 1.742990 0.000000 1.1482995 0.3623134 0.2918420 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32717 LenC2= 6009 LenP2D= 20047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.20D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1032.53560556180 -1032.59738476868 -0.061779206879 -1032.75165336434 -0.154268595660 -1032.75237230069 -0.000718936349 -1032.77180754077 -0.019435240086 -1032.77236784963 -0.000560308856 -1032.77240436670 -0.000036517066 -1032.77241189201 -0.000007525317 -1032.77241335598 -0.000001463965 -1032.77248917709 -0.000075821108 -1032.77248947690 -0.000000299818 -1032.77248943569 0.000000041212 -1032.77248951104 -0.000000075352 -1032.77248951313 -0.000000002086 -1032.77248951323 -0.000000000103 -1032.77248951327 -0.000000000038 -1032.77248951325 0.000000000020 -1032.77248951 17 1.029484101990e+03 -4.436888832510e+03 1.370575675111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59647384e+00 -4.41080617e-01 3.26610520e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019916649 0.036363758 -0.005739883 -0.028735806 -0.014939062 0.006689879 -0.015542227 0.022175371 -0.006919649 -0.012620318 0.001486792 -0.000353076 0.002324721 0.002092381 -0.006729011 0.005988909 0.003310221 0.004237787 0.004923862 0.007218229 0.015097469 0.004682691 -0.005667697 -0.014424395 0.002165912 -0.008121059 -0.000218558 0.014294721 -0.027582645 0.005234495 0.006344402 -0.000321704 -0.000093660 -0.000958125 0.014562008 -0.001355293 -0.007055078 -0.017584517 0.001575076 0.035976725 -0.002255546 0.000643801 0.005486993 0.003572405 0.000786576 -0.003807610 -0.009305741 0.010454743 -0.005049864 -0.014464266 -0.000840960 0.005145340 0.001261058 -0.003383975 -0.005380904 -0.002560751 0.004348693 0.004595276 0.009432513 -0.003952772 0.004463326 0.009465038 -0.004488670 -0.005181157 -0.005014294 -0.001122777 -0.005423453 -0.002770520 0.000465261 0.001725709 0.004868589 -0.000829264 0.004661182 -0.005032461 0.000837075 0.003091211 -0.001595325 0.000255076 0.003800210 0.001407227 -0.000173989 0.036363758 0.010236262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1032.78890519828 -1032.78892556949 -0.000020371205 -1032.78892517207 0.000000397415 -1032.78892571318 -0.000000541107 -1032.78892573038 -0.000000017201 -1032.78892573533 -0.000000004954 -1032.78892573582 -0.000000000491 -1032.78892573582 0.000000000000 -1032.78892574 8 1.028655005537e+03 -4.405640747003e+03 1.355394364850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.11593 -0.15349 -0.25851 -0.02212 0.11346 0.09877 0.03514 -0.08562 -0.01076 0.00742 0.13164 -0.18072 0.18776 -0.43652 0.18770 -0.43342 -0.34253 0.23919 0.41554 0.03308 0.04221 0.04697 0.05041 0.01580 -0.10207 0.25907 0.26510 0.41278 0.50298 0.26575 -0.40568 0.88424 -0.64185 -0.35685 2.17564 -0.46412 -0.02591 -0.08157 0.25289 -1.33211 0.56594 -0.13138 0.26654 0.25052 -0.01962 -0.33401 0.12269 0.02125 0.65551 -0.56076 0.11934 0.01279 -0.37033 0.36908 -0.04191 0.08877 0.29805 -0.02476 -0.03365 0.03501 0.49475 0.15421 -0.10475 -0.34663 0.03411 -0.00198 -0.01178 -0.02498 -0.11010 -0.02578 -0.01276 0.03910 0.02696 -0.01325 0.00740 -0.01299 -0.00069 0.00915 0.01123 -0.02481 -0.01751 0.00334 -0.02320 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22403 0.97460 1.01020 1.08651 0.92807 1.80001 1.78536 1.80222 0.22745 0.22879 0.22792 0.88894 0.70052 0.91028 0.90527 0.64296 0.98195 1.13243 0.85935 0.95000 0.90197 1.17819 1.16124 1.06079 0.40909 0.34242 0.25333 1.15922 0.83101 0.81370 0.77038 0.91590 1.12067 1.01985 0.08292 0.27175 0.19313 1.15901 0.83144 0.80873 0.75496 0.94422 0.98576 1.22847 0.19354 0.23313 0.56759 1.17432 0.81416 0.73404 0.62390 0.87561 0.94401 0.81676 0.07828 0.20076 0.11378 1.17431 0.81420 0.73354 0.62197 0.87829 0.85251 0.90992 0.08213 0.13816 0.17224 1.17441 0.81415 0.74588 0.60405 0.86141 0.81667 0.90839 0.10209 0.11556 0.16687 1.17441 0.81411 0.74268 0.62557 0.86025 0.94659 0.77918 0.10012 0.18286 0.09762 1.17432 0.81407 0.75624 0.30164 0.83582 0.90858 0.84661 -0.11160 -0.25553 0.20215 1.17450 0.81384 0.74283 0.71495 0.91666 0.76162 0.84981 0.08446 -0.04918 0.26408 1.17436 0.81407 0.75024 0.53661 0.92361 0.91282 0.78517 -0.00207 0.13948 0.27056 1.17428 0.81412 0.74194 0.53465 0.89971 0.91688 0.82998 0.14940 0.13637 0.25696 1.17430 0.81414 0.74185 0.54913 0.91319 0.90677 0.81705 0.17917 0.09906 0.26672 1.17442 0.81414 0.76712 0.31146 0.82771 0.94041 0.79427 -0.06714 -0.28355 0.17353 0.51110 0.25486 0.51074 0.27984 0.51081 0.29480 0.51250 0.25883 0.51566 0.27166 0.51158 0.28650 0.51178 0.29198 0.51572 0.27032 0.51702 0.24397 0.51127 0.24367 0.51496 0.26717 0.49552 0.19767 0.49544 0.19703 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O N N C C C C C C C C C C H H H H H H H H H H H H H -0.068894 -0.248807 -0.178510 -0.706846 -0.375635 -0.377270 -0.309482 -0.323390 0.527708 -0.273576 -0.304857 -0.454275 -0.461392 0.547628 0.234034 0.209424 0.194386 0.228673 0.212676 0.201922 0.196238 0.213966 0.239007 0.245062 0.217867 0.306808 0.307536 0.00000 1.58404639e+00 -6.87463500e-01 -8.06574921e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0262 -1.7474 -0.2050 4.3939 -78.1808 -86.7765 -90.5520 -3.1939 1.8336 4.1830 6.9889 -1.6067 -5.3822 -3.1939 1.8336 4.1830 195.3757 -70.7745 -15.6415 9.8833 -10.3308 -10.2682 -23.4156 -17.0709 -8.3662 -4.3310 -3124.3221 -1007.7281 -298.2969 -89.6852 41.1043 -34.7541 -95.0133 -9.5189 -100.0604 -654.1549 -638.3481 -224.5158 16.1309 0.4537 -0.5535 0 -1032.7889257 9.293E-9 1.16E-5 5.1961076,-1.1945443,-4.0015633,-2.3745617,1.3632593,3.1099869 C01 [X(C10H13Cl1N2O1)] 1.5840464 -0.6874635 -0.0806575 @ -0.000021926 0.000028091 0.000008469 -0.000013720 -0.000015976 -0.000004662 0.000014584 -0.000026190 0.000024645 0.000001811 -0.000006240 0.000001616 0.000005458 0.000008882 -0.000023658 0.000002647 -0.000007639 0.000003122 0.000017715 0.000034570 0.000012044 0.000000931 0.000012898 -0.000004527 -0.000012610 0.000027337 -0.000007967 0.000017725 -0.000053037 -0.000009697 -0.000006142 -0.000008797 -0.000000366 0.000004180 0.000010682 0.000001679 -0.000001000 0.000001736 -0.000004217 -0.000008061 0.000000164 -0.000002667 0.000009128 0.000002538 -0.000002340 -0.000001255 0.000002116 -0.000001172 -0.000001541 0.000005632 0.000003513 -0.000001060 0.000001320 0.000005869 -0.000002327 -0.000002330 -0.000002947 0.000000665 -0.000004149 0.000000215 -0.000001287 -0.000000606 0.000003632 -0.000002259 0.000000615 0.000008351 -0.000003739 0.000000700 0.000001399 0.000000552 -0.000004541 -0.000003485 -0.000000425 -0.000001356 0.000001047 0.000000461 -0.000002353 -0.000003768 0.000001492 -0.000004069 -0.000004127 199.57279999999992 AuxInfo=1/0/N:13,11,5,6,7,8,12,14,10,9,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:27ClONNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s3;s1s9;s9;s10;s11;s4s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000108661 EM64L-G09RevD.01 2-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.57279999999992 0 1 AuxInfo=1/0/N:13,11,5,6,7,8,12,14,10,9,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:27ClONNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s3;s1s9;s9;s10;s11;s4s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23161.inp" -scrdir="/scratch/" chk=000108661-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000108661 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000068 0.037168 0.012192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.865402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.8024911791 174 400 174 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.57279999999992 AuxInfo=1/0/N:13,11,5,6,7,8,12,14,10,9,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:27ClONNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s3;s1s9;s9;s10;s11;s4s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.286878 0.000000 3.131334 2.895840 0.000000 5.204385 8.596234 5.727707 0.000000 3.329867 2.484245 1.489841 6.560559 0.000000 4.532420 2.487716 1.479151 6.544191 2.450118 0.000000 4.138958 1.474666 2.473405 7.980801 1.536232 2.877983 0.000000 5.136480 1.471416 2.463367 7.968028 2.870071 1.539912 2.405759 0.000000 2.829717 4.308305 1.427928 4.299935 2.494117 2.486850 3.782964 3.776684 0.000000 1.834809 5.290923 2.498780 3.728030 3.200477 3.782406 4.452215 4.878096 1.423253 0.000000 4.119042 5.126844 2.500775 3.741612 3.581803 2.919532 4.887246 4.433577 1.425622 2.404438 0.000000 2.760929 6.647727 3.798118 2.451538 4.509370 4.946995 5.831967 6.169685 2.490244 1.403057 2.806922 0.000000 4.624663 6.518263 3.797322 2.459672 4.798689 4.308184 6.179937 5.814706 2.486258 2.792857 1.407010 2.439596 0.000000 4.105360 7.200536 4.329830 1.397905 5.198520 5.181057 6.602612 6.589181 2.902045 2.448163 2.457743 1.423912 1.422632 0.000000 2.628214 3.430007 2.130017 6.293584 1.102013 3.402365 2.169510 3.855156 2.665145 2.856176 3.896005 4.097794 4.899246 5.000593 0.000000 4.211769 2.767947 2.147772 6.713920 1.115768 2.742084 2.178247 3.301296 2.913396 3.777484 3.643547 4.928056 4.837489 5.397404 1.798736 0.000000 5.279954 2.768207 2.162624 6.721295 2.766495 1.117676 3.318268 2.171588 2.933260 4.329750 2.985297 5.375681 4.350118 5.404673 3.777218 2.587377 0.000000 4.816843 3.432973 2.118461 6.268819 3.404366 1.105342 3.862461 2.172486 2.657053 3.896179 2.791273 4.894534 4.043442 4.973864 4.230343 3.755711 1.801910 0.000000 4.773710 2.062540 3.438889 8.711843 2.190315 3.859266 1.102476 3.332057 4.648693 5.222852 5.728344 6.559181 6.982889 7.362769 2.557217 2.488369 4.103970 4.895104 0.000000 3.740351 2.124844 2.750277 8.093848 2.174488 3.289496 1.110750 2.679110 3.985580 4.415290 5.237447 5.810196 6.466617 6.733290 2.478535 3.095762 4.003646 4.076910 1.811663 0.000000 4.842484 2.122492 2.737415 8.077366 3.277641 2.177675 2.676811 1.111329 3.975801 4.851331 4.802110 6.153970 6.105823 6.716183 4.067221 3.985394 3.091717 2.478026 3.663781 2.467857 0.000000 6.212368 2.062048 3.427871 8.692362 3.854872 2.191236 3.334601 1.102966 4.640954 5.837092 5.059943 7.067696 6.425692 7.342801 4.889960 4.091402 2.471146 2.556338 4.113087 3.666196 1.811401 0.000000 4.999293 4.873113 2.727053 4.614120 3.775931 2.587413 4.935735 4.115642 2.174152 3.403895 1.094856 3.901514 2.157465 3.439111 4.346506 3.645160 2.337043 2.427277 5.766022 5.425578 4.668407 4.536767 0.000000 2.842757 7.427310 4.661673 2.704355 5.230811 5.898857 6.478034 7.017923 3.467183 2.163276 3.901467 1.094913 3.441554 2.192888 4.639984 5.720796 6.390856 5.863012 7.141051 6.338929 6.899789 7.965185 4.996182 0.000000 5.720872 7.228977 4.669208 2.706479 5.676970 4.934460 7.038260 6.466405 3.468608 3.889339 2.169655 3.438857 1.096622 2.185554 5.868900 5.583054 4.807257 4.573855 7.831492 7.396910 6.837218 6.939366 2.473675 4.359100 0.000000 6.131342 9.126853 6.310546 1.015106 7.194485 6.960547 8.629816 8.440203 4.899460 4.549282 4.076925 3.373521 2.679281 2.105696 7.029690 7.245181 7.024336 6.616457 9.371882 8.814979 8.621109 9.072725 4.775503 3.716096 2.495683 0.000000 5.265731 9.188426 6.306925 1.015141 7.055060 7.253636 8.450183 8.613892 4.897798 4.063224 4.562452 2.669803 3.380838 2.108547 6.648921 7.284235 7.510509 7.011683 9.145531 8.477377 8.641159 9.403156 5.507067 2.492044 3.718183 1.742989 0.000000 C10H13ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.57279999999992 AuxInfo=1/0/N:13,11,5,6,7,8,12,14,10,9,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:27ClONNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s3;s1s9;s9;s10;s11;s4s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1482998 0.3623134 0.2918420 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32717 LenC2= 6009 LenP2D= 20047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.20D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1032.57448854437 -1032.62717818426 -0.052689639890 -1032.76526001273 -0.138081828476 -1032.76543182539 -0.000171812662 -1032.78838031618 -0.022948490787 -1032.78895074145 -0.000570425265 -1032.78900816654 -0.000057425093 -1032.78901912654 -0.000010959996 -1032.78902057196 -0.000001445420 -1032.78894214016 0.000078431794 -1032.78894238769 -0.000000247528 -1032.78894235536 0.000000032331 -1032.78894246267 -0.000000107312 -1032.78894247099 -0.000000008321 -1032.78894247117 -0.000000000181 -1032.78894247123 -0.000000000058 -1032.78894247123 -0.000000000003 -1032.78894247 17 1.028654982482e+03 -4.405640844353e+03 1.355394428221e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 3.84D+02 1.35D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 1.09D+02 1.54D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 4.89D-01 9.59D-02. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 2.32D-04 2.00D-03. 57 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 2.69D-08 1.39D-05. 4 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 2.10D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 7.08D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 387 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.220 -8.313 139.128 1.146 -1.206 78.938 333.768 -17.349 274.206 1.945 -10.680 125.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1287S Thu Aug 3 00:01:19 2017 -100.69503 -18.75493 -14.01034 -14.00483 -9.95749 -9.95443 -9.93914 -9.93731 -9.93424 -9.92578 -9.92053 -9.90782 -9.90700 -9.90351 -9.17406 -6.99967 -6.98630 -6.98573 -0.92866 -0.85513 -0.84215 -0.78614 -0.74317 -0.69778 -0.67698 -0.66409 -0.61359 -0.58891 -0.55661 -0.54430 -0.50658 -0.48281 -0.47479 -0.46331 -0.41983 -0.41790 -0.41377 -0.40450 -0.39380 -0.38049 -0.37807 -0.36944 -0.35449 -0.34704 -0.34315 -0.31938 -0.31562 -0.30767 -0.30079 -0.26399 -0.26110 -0.25351 -0.21651 -0.20811 -0.19315 -0.15315 -0.03942 -0.01752 -0.00961 0.05114 0.05839 0.08966 0.09568 0.10106 0.10279 0.11306 0.11841 0.12846 0.13717 0.14637 0.15504 0.15710 0.16990 0.17855 0.17861 0.18705 0.19092 0.19686 0.20872 0.21048 0.22930 0.23162 0.25454 0.26620 0.27584 0.28691 0.29686 0.30973 0.31415 0.32123 0.32606 0.33727 0.35297 0.35770 0.35856 0.37018 0.37471 0.38533 0.38705 0.38961 0.39586 0.41934 0.42405 0.43478 0.44108 0.45096 0.45722 0.46659 0.47548 0.48483 0.51112 0.53479 0.54990 0.57095 0.60138 0.61978 0.63610 0.64660 0.67733 0.70093 0.70792 0.72673 0.74880 0.77159 0.80179 0.82007 0.84794 0.88330 0.89833 0.90603 0.90697 0.93759 0.94552 0.95438 0.97076 0.99899 1.01428 1.03791 1.05400 1.05699 1.08155 1.11002 1.12027 1.13890 1.15419 1.16364 1.17659 1.22038 1.23262 1.26796 1.31285 1.39933 1.44420 1.50515 1.58333 1.71316 5.89772 5.92235 5.95213 8.84343 22.27999 22.49415 22.53846 22.55712 22.58465 22.61448 22.64728 22.66492 22.70271 22.78221 31.48809 31.58662 41.52761 217.74770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O N N C C C C C C C C C C H H H H H H H H H H H H H -0.068896 -0.248768 -0.178513 -0.706850 -0.375285 -0.377747 -0.309913 -0.323029 0.527790 -0.273477 -0.305004 -0.454346 -0.461315 0.547633 0.233993 0.209355 0.194480 0.228744 0.212736 0.202016 0.196171 0.213921 0.239039 0.245069 0.217850 0.306809 0.307537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N N C C C C C C C C C C -0.068896 -0.248768 -0.178513 -0.092503 0.068063 0.045478 0.104839 0.087063 0.527790 -0.273477 -0.065966 -0.209277 -0.243465 0.547633 0.00000 1.57407290e+00 -7.09039039e-01 9.10950020e-02 1.94219932e+02 -8.31313012e+00 1.39128274e+02 1.14581760e+00 -1.20634499e+00 7.89377864e+01 -20.9087 -6.2798 0.0025 0.0030 0.0033 7.5004 53.5596 61.5928 86.3805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.3885 61.1630 86.3026 167.4292 184.6454 205.6311 230.5205 255.8538 273.4670 319.1582 327.8653 333.3586 382.3106 395.2689 400.6036 444.1306 463.1891 485.8855 510.8778 585.8713 592.8423 670.9789 692.8888 705.9463 797.4172 802.7633 842.1561 845.7231 866.8154 904.3701 917.6416 926.6860 1009.9212 1025.2160 1030.0031 1049.0044 1054.6531 1078.8726 1101.8162 1141.9809 1164.6340 1192.1778 1222.4589 1239.4581 1261.6889 1280.1090 1314.4140 1330.7713 1341.4225 1350.2834 1361.5467 1370.0203 1372.4317 1430.5245 1441.2705 1447.3509 1448.6510 1456.2779 1509.6930 1555.1897 1634.3052 1646.8395 2878.5183 2904.2954 2956.9555 2965.0140 3043.2213 3077.4907 3077.9541 3084.8366 3123.9612 3148.5373 3155.0528 3572.4689 3712.6643 4.4728 4.1618 4.6391 4.8960 4.8864 6.2395 3.3911 2.0518 4.7888 3.5401 1.2313 1.0614 2.9373 2.6407 5.3033 3.0500 2.8282 5.6215 3.7975 3.1155 2.6528 6.3016 3.2254 3.5491 2.6148 1.8521 1.6279 1.6493 5.5384 2.2705 3.4638 1.5394 2.7998 2.2336 1.4977 1.9940 2.1910 4.0056 2.2009 2.0653 1.8508 1.0862 1.4718 1.2847 1.4525 1.2178 1.8801 1.3126 1.3123 2.6935 2.3614 1.6383 1.4469 3.6611 1.0829 1.1104 1.0979 1.1060 3.5156 7.0101 1.7981 2.2051 1.0692 1.0708 1.0660 1.0659 1.0905 1.0911 1.0972 1.0980 1.0882 1.0919 1.0946 1.0449 1.1041 0.0075 0.0092 0.0204 0.0809 0.0982 0.1554 0.1062 0.0791 0.2110 0.2125 0.0780 0.0695 0.2530 0.2431 0.5015 0.3545 0.3575 0.7819 0.5840 0.6301 0.5493 1.6715 0.9123 1.0421 0.9796 0.7032 0.6802 0.6950 2.4518 1.0941 1.7185 0.7789 1.6825 1.3832 0.9362 1.2928 1.4358 2.7470 1.5742 1.5869 1.4791 0.9096 1.2959 1.1629 1.3623 1.1757 1.9138 1.3696 1.3913 2.8934 2.5792 1.8117 1.6057 4.4143 1.3253 1.3705 1.3575 1.3820 4.7209 9.9894 2.8297 3.5235 5.2199 5.3218 5.4914 5.5211 5.9502 6.0883 6.1246 6.1562 6.2569 6.3778 6.4195 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